Molecular formulas of organic compounds: the nitrogen rule and degree of unsaturation

Pellegrin, Valdo

doi:10.1021/ed060p626

Cited by 76 publications

(50 citation statements)

References 1 publication

(1 reference statement)

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“…The structure of an opened lactam ring with methylated carboxyl group of ergocristam was disclosed. This proposed structure was in good agreement with Pellegrin rule determining the total number of rings and double bonds base on obtained molecular formula [22]. Both M1 degradation product of ergocristam standard and degradation product in C. grohii crude extract revealed the same MALDI-TOF and nanoESI-IT molecular ion, high resolution MS data, CID fragmentation, and PSD MS spectra.…”

Section: Mass Spectrometry Structure Determinationsupporting

confidence: 84%

Liquid chromatography–tandem mass spectrometry characterization of ergocristam degradation products

Olšovská

Šulc

Novák

et al. 2008

Journal of Chromatography B

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Section: Mass Spectrometry Structure Determinationsupporting

confidence: 84%

Liquid chromatography–tandem mass spectrometry characterization of ergocristam degradation products

Olšovská

Šulc

Novák

et al. 2008

Journal of Chromatography B

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“…DBE is the sum of the number of rings and double bonds (Pellegrin, 1983). A decreasing number of H atoms (e.g., by addition of a ring or double bond) in a molecule increases unsaturation and hence leads to higher DBE values.…”

Section: )mentioning

confidence: 99%

Comparative study on humic substances isolated in thermal groundwaters from deep aquifers below 700 m

et al. 2012

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“…The first filter calculates the number of rings and double bonds (double-bond equivalent, DBE) for an elemental composition referring to eq 1, where A 1 -A 6 are the amounts of atoms with valences of 1-6 [20].…”

Section: Theorymentioning

confidence: 99%

Isotope pattern evaluation for the reduction of elemental compositions assigned to high-resolution mass spectral data from electrospray ionization fourier transform ion cyclotron resonance mass spectrometry

Stoll

Schmidt

Thurow³

2006

J. Am. Soc. Mass Spectrom.

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The number of possible chemical formulae assigned to an accurate determined mass was significantly reduced by comparing spectral and theoretical isotope patterns based on mass measurement obtained with an ultrahigh-resolution electrospray ionization Fourier transform ion cyclotron resonance mass spectrometer (ESI-FTICR-MS) at high field intensity (7 T). Reduction is performed by rating congruency between experimental and theoretical pattern intensity and mass, and filtering out compositions with insufficient user-definable results. The methods used for isotope pattern simulation, peak searching, and comparison will be briefly described and evaluated on molecule ion signals of 25 compounds (300 -1000 Da) applying a mass accuracy of Ϯ5 ppm, a set of eight elements with constant constraints (C 0-200 H 0-1000 N 0-15 O 0-15 S 0-2 Cl 0-2 Br 0-2 Ru 0-1 ), natural isotope abundances and experimental resolution (full width at half

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Molecular formulas of organic compounds: the nitrogen rule and degree of unsaturation

Cited by 76 publications

References 1 publication

Liquid chromatography–tandem mass spectrometry characterization of ergocristam degradation products

Liquid chromatography–tandem mass spectrometry characterization of ergocristam degradation products

Comparative study on humic substances isolated in thermal groundwaters from deep aquifers below 700 m

Isotope pattern evaluation for the reduction of elemental compositions assigned to high-resolution mass spectral data from electrospray ionization fourier transform ion cyclotron resonance mass spectrometry

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